Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL2181027
Molecular formulaC64H94N16O14S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular weight1343.61
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP0.1
SynonymsN/A
Inchi KeyWDFPGCTWZZHLSF-BDTMIGBKSA-N
Inchi IDInChI=1S/C64H94N16O14S/c1-35(2)26-44(56(86)70-37(5)54(84)72-43(53(67)83)28-39-16-10-8-11-17-39)75-62(92)51-21-15-24-80(51)64(94)48(27-36(3)4)77-59(89)47(31-52(66)82)73-55(85)38(6)71-57(87)45(29-40-18-12-9-13-19-40)74-60(90)49(33-81)78-58(88)46(30-41-32-68-34-69-41)76-61(91)50-20-14-23-79(50)63(93)42(65)22-25-95-7/h8-13,16-19,32,34-38,42-51,81H,14-15,20-31,33,65H2,1-7H3,(H2,66,82)(H2,67,83)(H,68,69)(H,70,86)(H,71,87)(H,72,84)(H,73,85)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
PubChem CID71450235
ChEMBLCHEMBL2181027
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
370557Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417